1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one

C11H21NO3 — CID 130410946

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C11H21NO3/c1-8(2)4-3-5-11(15)12-6-9(13)10(14)7-12/h8-10,13-14H,3-7H2,1-2H3
InChIKeyVOTJIVIRSWRTPA-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.38
Rot. Bonds4

About 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one

1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one (PubChem CID 130410946) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
PubChem CID130410946
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C11H21NO3/c1-8(2)4-3-5-11(15)12-6-9(13)10(14)7-12/h8-10,13-14H,3-7H2,1-2H3
InChIKeyVOTJIVIRSWRTPA-UHFFFAOYSA-N
XLogP0.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 167108570
5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 106668453
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(methylamino)ethanone
CID 107220659
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-5-methylhexan-1-one
CID 115276540
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
1-(3,4-dihydroxypyrrolidin-1-yl)-3-methoxypropan-1-one
CID 106671129
15-methyl-1-piperidin-1-ylhexadecan-1-one
CID 57076776
1-[(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-5-methylhexan-1-one
CID 95128221
5-methyl-1-[4-(4-propanoylphenyl)piperazin-1-yl]hexan-1-one
CID 172566025
5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 166800540

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one (CID 130410946) is 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one is CC(C)CCCC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one?
The InChIKey is VOTJIVIRSWRTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)4-3-5-11(15)12-6-9(13)10(14)7-12/h8-10,13-14H,3-7H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one?
1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one has a molecular weight of 215.29 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one is sourced from PubChem (CID 130410946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).